16654697
  -OEChem-04252411363D

 45 47  0     1  0  0  0  0  0999 V2000
    4.1283    0.2584   -0.6535 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.9416    2.2402   -0.6268 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.3786    1.9335    1.8757 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5455   -1.3636    0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -4.0470   -0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -4.3613    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.9578    0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.0531   -1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -0.4553   -1.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    1.1236    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    1.4451    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    2.5141   -1.5610 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8467    3.3580   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    3.1823    2.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    2.4852    1.2579 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3196    0.8628    2.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -0.8730   -0.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    0.6495   -1.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -0.6915    1.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    0.9800    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    2.2358   -1.7778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.1097   -0.5287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8739   -3.6404    0.1794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7074   -1.9069    0.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5797   -2.3582    0.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5620   -1.8432   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.3593   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -0.2353   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    0.5825   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841    1.2646   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618    0.0336    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.8179   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -4.3133   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -2.2028    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -2.4756    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -1.3372   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -2.6659   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -4.8375   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -4.6494    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -0.4467   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286   -0.1684    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    2.4500   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500    2.7178   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    0.0759   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    3.7037    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  6 23  1  0  0  0  0
  6 39  1  0  0  0  0
  7 26  1  0  0  0  0
  9 44  1  0  0  0  0
 14 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 40  1  0  0  0  0
 29 30  2  0  0  0  0
 31 41  1  0  0  0  0
M  CHG  2  12  -1  15  -1
M  END
> <PUBCHEM_COMPOUND_CID>
16654697

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
9
109
165
70
127
150
89
148
118
6
35
128
119
76
59
86
7
146
41
121
137
120
133
134
88
31
82
97
83
98
101
170
114
66
160
132
37
62
122
125
75
92
85
22
156
164
55
40
104
61
94
124
123
141
140
65
29
20
10
111
147
54
69
115
144
136
84
18
100
130
93
68
77
4
153
71
145
106
102
52
167
110
81
108
152
45
46
155
142
87
154
149
113
79
168
99
26
175
117
33
14
58
143
11
90
73
67
131
169
50
158
103
112
105
32
96
126
151
34
163
95
8
116
25
162
161
172
49
47
171
138
51
78
129
166
53
12
16
107
42
60
80
74
173
30
139
5
174
17
3
72
157
27
2
91
38
19
159
36
15
24
57
21
28
44
39
64
63
56
48
23
13
135

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.51
10 -0.7
11 -0.54
12 -0.95
13 -0.95
14 -0.77
15 -0.95
16 -0.95
17 0.05
18 -0.57
19 -0.57
2 1.44
20 -0.62
21 -0.9
22 0.28
23 0.28
24 0.54
25 0.28
26 0.28
27 0.11
28 0.04
29 0.23
3 1.44
30 0.41
31 0.47
38 0.4
39 0.4
4 -0.56
40 0.15
41 0.15
42 0.4
43 0.4
44 0.5
45 0.5
5 -0.68
6 -0.68
7 -0.55
8 -0.54
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 10 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 21 cation
1 21 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 9 acceptor
3 17 18 28 cation
3 17 19 27 cation
3 19 20 31 cation
4 3 14 15 16 anion
5 17 18 27 28 29 rings
5 4 22 23 24 25 rings
6 19 20 27 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00FE216900000001

> <PUBCHEM_MMFF94_ENERGY>
17.1253

> <PUBCHEM_FEATURE_SELFOVERLAP>
107.261

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18264774427029855588
10165383 225 18266190611197593289
1100329 8 18411703227081180170
11112241 14 17201340001013532728
11370993 70 18335982068504471372
11578080 2 17836380606688733280
12422481 6 17897419749970255272
12788726 201 17988094300802031648
13149001 5 18058730346094675226
14713325 29 17469326289212273680
15322687 12 18409161112805010029
19591789 44 18337396066480841423
22223350 30 18268690844884138274
23227448 37 18338239387330202150
23419403 2 17536075213198120451
23559900 14 17682672922784760731
238 59 18046874217854948895
3027735 51 18196945365976626460
3298306 158 18334296435558745231
350125 39 18266459995767636011
35225 105 17184250304182160014
5265222 85 18043829765179622324
7226269 152 18272366503913297456

> <PUBCHEM_SHAPE_MULTIPOLES>
548.31
8.06
4.67
1.96
2.09
3.3
0.7
-3.87
-2.67
-1.87
1.06
0.1
-1.31
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1122.165

> <PUBCHEM_SHAPE_VOLUME>
318.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$